20072018

Research output per year

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Research Output

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

Singh, S. K., Atanasov, M. & Neese, F., Sep 11 2018, In : Journal of Chemical Theory and Computation. 14, 9, p. 4662-4677 16 p.

Research output: Contribution to journalArticle

  • 8 Scopus citations

    Role of (1,3) {Cu-Cu} Interaction on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies

    Singh, M. K., Rajeshkumar, T., Kumar, R., Singh, S. K. & Rajaraman, G., Feb 19 2018, In : Inorganic Chemistry. 57, 4, p. 1846-1858 13 p.

    Research output: Contribution to journalArticle

  • 12 Scopus citations

    [OsF6]x−: Molecular Models for Spin-Orbit Entangled Phenomena

    Pedersen, K. S., Woodruff, D. N., Singh, S. K., Tressaud, A., Durand, E., Atanasov, M., Perlepe, P., Ollefs, K., Wilhelm, F., Mathonière, C., Neese, F., Rogalev, A., Bendix, J. & Clérac, R., Jan 1 2017, In : Chemistry - A European Journal. 23, 47, p. 11244-11248 5 p.

    Research output: Contribution to journalArticle

  • 8 Scopus citations

    Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

    Singh, S. K., Eng, J., Atanasov, M. & Neese, F., Aug 1 2017, In : Coordination Chemistry Reviews. 344, p. 2-25 24 p.

    Research output: Contribution to journalReview article

  • 39 Scopus citations

    Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies

    Upadhyay, A., Vignesh, K. R., Das, C., Singh, S. K., Rajaraman, G. & Shanmugam, M., Nov 20 2017, In : Inorganic Chemistry. 56, 22, p. 14260-14276 17 p.

    Research output: Contribution to journalArticle

  • 20 Scopus citations